REMARK Name = BDB022668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.354 -1.178 -1.996 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.054 -1.995 -1.542 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.440 -0.676 -1.303 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -1.953 -1.458 -0.261 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.014 -1.035 0.481 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.237 -2.028 1.415 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.228 -2.993 1.137 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.598 0.156 0.199 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.096 0.854 -0.787 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -1.432 -2.649 0.117 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.010 0.468 -1.548 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.296 -2.064 2.473 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.239 -3.255 2.289 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -3.690 -2.071 3.878 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -3.625 2.062 -1.140 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.022 2.576 -1.770 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.519 2.829 -0.287 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -4.431 4.315 -0.659 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -5.704 5.029 -0.242 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -6.862 4.529 -0.910 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -6.777 3.170 -1.342 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -5.958 2.306 -0.398 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.592 -0.322 -2.671 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.722 -0.140 -0.471 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.766 -0.587 -1.396 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.626 0.181 -1.694 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.442 1.401 -1.035 0.00 0.00 +0.005 A ATOM 28 C LIG 1 2.386 1.852 -0.116 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.522 1.086 0.163 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.917 -0.752 0.594 0.00 0.00 +0.238 C ATOM 31 N LIG 1 4.832 -0.980 -0.241 0.00 0.00 -0.284 N ATOM 32 H LIG 1 4.846 -1.840 -0.775 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 6.075 0.259 1.282 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 8.689 -0.955 -1.050 0.00 0.00 +0.291 C ATOM 35 N LIG 1 8.296 -1.612 0.083 0.00 0.00 -0.279 N ATOM 36 C LIG 1 6.955 -1.937 0.579 0.00 0.00 +0.165 C ATOM 37 C LIG 1 7.659 -2.272 1.912 0.00 0.00 +0.051 C ATOM 38 C LIG 1 8.880 -1.493 1.409 0.00 0.00 +0.112 C ATOM 39 O LIG 1 9.780 -0.418 -1.190 0.00 0.00 -0.260 OA BRANCH 34 41 ATOM 40 C LIG 1 6.988 -0.922 -3.081 0.00 0.00 +0.014 C ATOM 41 C LIG 1 7.754 -0.943 -2.156 0.00 0.00 -0.011 C ENDBRANCH 34 41 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9